5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine

• ChemBase ID: 30724
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c(cnc1N)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1cnc(n1C)N
• InChI: InChI=1S/C11H13N3O/c1-14-10(7-13-11(14)12)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3,(H2,12,13)
• InChIKey: ILHHHWSQEBWULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1-methylimidazol-2-amine
• Synonyms: 5-(4-Methoxy-phenyl)-1-methyl-1H-imidazol-2-ylamine

Database IDs

• MDL Number: MFCD05668693
• PubChem SID: 160994031
• PubChem CID: 1132944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2721538
• LogD (pH = 7.4): 0.451799
• Log P: 1.3433311
• Molar Refractivity: 59.5601 cm^3
• Polarizability: 23.504055 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false